CO2-electrochemical-reaction-diffusion

Author: Joel W. Ager ([email protected])

Different approaches to solve the reaction-diffusion equations for the CO₂-bicarbonate-carbonate-hydroxide system in 1D and in 2D using Python packages.

After Gattrell and co-workers:

Gupta, N.; Gattrell, M.; MacDougall, B. Calculation for the Cathode Surface Concentrations in the Electrochemical Reduction of CO₂ in KHCO₃ Solutions. J. Appl. Electrochem. 2006, 36, 161–172.

• 1D CO2 reaction diffusion-SciPy.ipynb solves the 1D, time-independent problem using using solve_bvp from the scipy package.
• 1D CO2 reaction diffusion FEniCS.ipynb solves the 1D, time-dependent problem using using Newton's method as implemented in the non-linear solver in the FEniCS finite element package.
• 2D CO2 reaction diffusion FEniCS.ipynb solves the 2D, time-independent and time-dependent problems using FEniCS. The solution is on a simple rectangular domain but it is possible to generate more complex geometries with GMSH and import the mesh via the meshio package.